- Development and application of computational methods that can be utilized to study structure and reactivity in molecular systems.
- Development of Open XDMoD, of a comprehensive framework for the management and optimization of high-performance computing systems (https://open.xdmod.org).
- Development Open ColdFront, an open source resource allocation management tool built for high-performance computing centers that allows the management of Center resources and User allocations (or subscriptions) to those resources (https://ubccr.github.io/coldfront-docs/)
J.T. Palmer, S.M. Gallo, T.R. Furlani, M.D. Jones, R.L. DeLeon, J.P. White, N. Simakov, A.K. Patra, J. Sperhac, T. Yearke, R. Rathsam, M. Innus, C.D. Cornelius, J.C. Browne, W.L. Barth, R.T. Evans, “Open XDMoD: A Tool for the Comprehensive Management of High Performance Computing Resources”, Computing in Science and Engineering (July/August 2015); 17(4):52-62, DOI:10.1109/MCSE.2015.68
N.A. Simakov, J.P. White, R.L. DeLeon, A. Ghadersohi, T.R. Furlani, M.D. Jones, S.M. Gallo, A.K. Patra, “Application Kernels: HPC Resources Performance Monitoring and Variance Analysis”, Concurrency and Computation: Practice and Experience (2015); 27:5238–5260, DOI: 10.1002/cpe.3564
N. A. Simakov, M. D. Innus, M. D. Jones, J. P. White, S. M. Gallo, R. L. DeLeon, and T. R. Furlani. Effect of Meltdown and Spectre Patches on the Performance of HPC Applications. arXiv:1801.04329 [Preprint]. 2018 [posted 12 Jan 2018; revised 16 Jan 2018]. Available from: http://arxiv.org/abs/1801.04329
F. Liu, E. Proynov, J.G. Yu, T.R. Furlani, J. Kong, “Comparison of the Performance of Exact-Exchange-Based Density Functional Methods”, J. Chem. Phys. (2012); 137(11):114104, DOI: 10.1063/1.4752396
M. Freindorf, T.R. Furlani, J. Kong, V. Cody, F.B. Davis, P.J. Davis, “Combined QM/MM Study of Thyroid and Steroid Hormone Analogue Interactions with αvβ3 Integrin”, special issue of Journal of Biomedicine and Biotechnology, Advanced Computational Methods in Molecular Medicine (2012); 2012:959057, DOI:10.1155/2012/959057